ChemSpider 2D Image | (2E)-2-[({3-Hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methyl)imino]-4-(methylsulfanyl)butanoic acid | C13H19N2O7PS

(2E)-2-[({3-Hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methyl)imino]-4-(methylsulfanyl)butanoic acid

  • Molecular FormulaC13H19N2O7PS
  • Average mass378.338 Da
  • Monoisotopic mass378.065063 Da
  • ChemSpider ID26325428

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-2-[({3-Hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methyl)imino]-4-(methylsulfanyl)butanoic acid [ACD/IUPAC Name]
(2E)-2-[({3-Hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methyl)imino]-4-(methylsulfanyl)butansäure [German] [ACD/IUPAC Name]
(2e)-2-[({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)methyl]pyridin-4-Yl}methyl)imino]-4-(Methylsulfanyl)butanoic Acid
Acide (2E)-2-[({3-hydroxy-2-méthyl-5-[(phosphonooxy)méthyl]-4-pyridinyl}méthyl)imino]-4-(méthylsulfanyl)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-[[[3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl]methyl]imino]-4-(methylthio)-, (2E)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 728.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.6±3.0 kJ/mol
Flash Point: 394.4±35.7 °C
Index of Refraction: 1.623
Molar Refractivity: 86.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: -0.82
ACD/LogD (pH 5.5): -4.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 185 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 65.7±7.0 dyne/cm
Molar Volume: 246.2±7.0 cm3

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